LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Nitroamines system
# .....

dimension      3
boundary       p p p
units		real

atom_style	charge
read_data	data.FC
  orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  17280 atoms

pair_style	reax/c NULL
pair_coeff	* * ffield.reax.FC C F
Reading potential file ffield.reax.FC with DATE: 2013-06-28
neighbor	2. bin
neigh_modify	every 10 delay 0 check no
fix             2 all qeq/reax 1 0.0 10.0 1e-6 reax/c

# should equilibrate much longer in practice

fix		1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep        0.2
thermo_style    custom step temp epair etotal press
thermo          1
dump            4 all xyz 5000 dumpnpt.xyz
run             10
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 28 27 17
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes
Step Temp E_pair TotEng Press 
       0            0   -808525.04   -808525.04    58194.694 
       1    4.9935726   -808803.89   -808546.69    58205.825 
       2     19.98696   -809640.54    -808611.1    58239.155 
       3    45.012616   -811035.31   -808716.91    58294.499 
       4    80.103613    -812988.6   -808862.83    58371.547 
       5    125.26228   -815500.71   -809049.03    58469.871 
       6     180.4316   -818571.61    -809278.4    58588.935 
       7    245.47913   -822200.79   -809557.28    58728.142 
       8    320.17692   -826387.27   -809896.43    58886.877 
       9    404.17073   -831129.48    -810312.5    59064.551 
      10    497.02486   -836425.19   -810825.72    59260.714 
Loop time of 21.5054 on 1 procs for 10 steps with 17280 atoms

Performance: 0.008 ns/day, 2986.857 hours/ns, 0.465 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.008     | 19.008     | 19.008     |   0.0 | 88.39
Neigh   | 0.084401   | 0.084401   | 0.084401   |   0.0 |  0.39
Comm    | 0.00080419 | 0.00080419 | 0.00080419 |   0.0 |  0.00
Output  | 0.00095367 | 0.00095367 | 0.00095367 |   0.0 |  0.00
Modify  | 2.4109     | 2.4109     | 2.4109     |   0.0 | 11.21
Other   |            | 0.0004592  |            |       |  0.00

Nlocal:    17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5352 ave 5352 max 5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2621360
Ave neighs/atom = 151.699
Neighbor list builds = 1
Dangerous builds not checked

unfix           1

fix             1  all nvt temp 100.0 100.0 100.0
thermo_style    custom step temp epair etotal press
timestep	0.2

#dump		5 all xyz 5000 dumpnvt.xyz
#dump            6 all custom 5000 dumpidtype.dat id type x y z

run		10
Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes
Step Temp E_pair TotEng Press 
      10    497.02486   -836425.19   -810825.72    59260.714 
      11    601.65141   -841814.22   -810825.91    59489.422 
      12    716.37599   -847724.72   -810827.48    59738.295 
      13    841.27961   -854161.75   -810831.29    60008.162 
      14    976.46663   -861131.81   -810838.49    60300.362 
      15    1122.0668   -868643.09   -810850.57    60616.791 
      16    1278.2373   -876705.56   -810869.41     60959.94 
      17    1445.1655   -885331.16   -810897.31    61332.931 
      18     1623.072   -894534.04   -810937.04    61739.541 
      19    1812.1865   -904337.99   -811000.57    62200.561 
      20    2011.5899   -915379.19   -811771.41    63361.151 
Loop time of 21.362 on 1 procs for 10 steps with 17280 atoms

Performance: 0.008 ns/day, 2966.945 hours/ns, 0.468 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.793     | 18.793     | 18.793     |   0.0 | 87.97
Neigh   | 0.077047   | 0.077047   | 0.077047   |   0.0 |  0.36
Comm    | 0.00080276 | 0.00080276 | 0.00080276 |   0.0 |  0.00
Output  | 0.0010097  | 0.0010097  | 0.0010097  |   0.0 |  0.00
Modify  | 2.4897     | 2.4897     | 2.4897     |   0.0 | 11.65
Other   |            | 0.0004568  |            |       |  0.00

Nlocal:    17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5352 ave 5352 max 5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2621360
Ave neighs/atom = 151.699
Neighbor list builds = 1
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:47
